(2S)-2-amino-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase ID: 490454
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)[C@H](c1ccccc1)N
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)[C@H](c1ccccc1)N
• InChI: InChI=1S/C19H26N4O2/c1-25-14-13-22-12-9-21-18(22)16-7-10-23(11-8-16)19(24)17(20)15-5-3-2-4-6-15/h2-6,9,12,16-17H,7-8,10-11,13-14,20H2,1H3/t17-/m0/s1
• InChIKey: PGRCLGKIUUHPFW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-phenylethanone
• Synonyms: ((1S)-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxo-1-phenylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9627844
• LogD (pH = 7.4): 0.35376734
• Log P: 0.8803608
• Molar Refractivity: 97.1088 cm^3
• Polarizability: 37.764008 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.58
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6